| Properties | Image |
|---|
| MNX_ID | MNXM21434 |
 |
| reference | metacycM:CPDQT-26 |
| formula | C27H29O15 |
| global charge | -1 |
| mol weight | 593.514 |
| InChIKey | GXLQUHPXGLZNGE-VWSLVOSVSA-M |
| InChI | InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/p-1/t8-,9-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1 |
| SMILES | C[C@@H]1O[C@H](OC2=CC([O-])=C3C(=O)C(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(C4=CC(O)=C(O)C=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:8]1[C@H:17]([OH:31])[C@@H:20]([OH:34])[C@@H:22]([OH:36])[C@@H:26]([O:40][C:11]2=[CH:6][C:14]([OH:30])=[C:16]3[C:15](=[CH:7]2)[O:41][C:24]([C:10]2=[CH:5][C:13]([OH:29])=[C:12]([OH:28])[CH:4]=[CH:3]2)=[C:25]([O:42][C@@H:27]2[C@H:23]([OH:37])[C@H:21]([OH:35])[C@@H:18]([OH:32])[C@H:9]([CH3:2])[O:39]2)[C:19]3=[O:33])[O:38]1 |
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